This shows you the differences between two versions of the page.
Both sides previous revision Previous revision Next revision | Previous revision | ||
choice_of_the_k-point_mesh [2014/02/09 12:35] dani |
choice_of_the_k-point_mesh [2014/02/09 13:16] (current) |
||
---|---|---|---|
Line 1: | Line 1: | ||
- | In this section, we explain how to choice of the k-point mesh of Si bulk diamond structure. The diamond structure is characterized by two distinct atom per unit cell with relative coordinates (0 ,0 ,0) and (1/4, 1/4, 1/4). The lattice vector is defined in the relative coordinates alat*(1/4, 1/4, 1/4). Detail description of the diamond structure can be found elsewhere. There is an elegant way to rescale atomic coordinates, lattice vector and k-points by only one parameter rescal defined in the section &OPTIONS. Our input atomic coordinates written in **''Si.bas''** look like: | + | In this section, we explain how to choice of the k-point mesh of Si bulk diamond structure. The diamond structure is characterized by two distinct atom per unit cell with relative coordinates (0 ,0 ,0) and (1/4, 1/4, 1/4). The lattice vector is defined in the relative coordinates alat*(1/4, 1/4, 1/4). Detail description of the diamond structure can be found elsewhere. There is an elegant way to rescale atomic coordinates, lattice vector and k-points by only one parameter rescal defined in the section &OPTIONS. Our input atomic coordinates written in **''Si.bas''** look like: |
2 | 2 | ||
Line 11: | Line 11: | ||
0.50000 0.50000 0.00000 | 0.50000 0.50000 0.00000 | ||
- | to obtain the kpts points we used [[http://sourceforge.net/projects/xeo/:xeo]], that implements the Monkhorst-Pack method to generate a k-points | + | to obtain the kpts points we used [[http://sourceforge.net/projects/xeo/|xeo]], that implements the Monkhorst-Pack method to generate a k-points |
{{:xeo-menu-kpts.png|}} | {{:xeo-menu-kpts.png|}} | ||
- | {{:xeo-kpts.png|}} | + | {{:si-bulk:kpts-xeo.png|}} |
+ | And we obtain : | ||
+ | {{:si-bulk:kpts.png|}} | ||